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CAS 1613-81-6 N-Acetyloxy-p-nitrobenzamide molecular structure lightbox
CAS RN: 1613-81-6

N-Acetyloxy-p-nitrobenzamide

  • Product code: SSC-068954
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1613-81-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1613-81-6 / [(4-nitrobenzoyl)amino] acetate

Standard CAS: 1613-81-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1613-81-6
Multi CAS
No
Molecular Formula
C9H8N2O5
Molecular Weight
224.170000
Exact Mass
224.043321
SMILES
CC(=O)ONC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O5/c1-6(12)16-10-9(13)7-2-4-8(5-3-7)11(14)15/h2-5H,1H3,(H,10,13)
InChIKey
DGCQHHXNQRYLBM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
52.33
TPSA
98.54

LogP / Solubility

WLOGP
0.8
MLOGP
0.71
XLogP3
1.1
Consensus LogP
0.87
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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